methyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate

C13H14O5S2 — CID 2820768

IUPACmethyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)c2ccc(C)cc2)CSC1
InChIInChI=1S/C13H14O5S2/c1-9-3-5-10(6-4-9)20(15,16)18-12-8-19-7-11(12)13(14)17-2/h3-6H,7-8H2,1-2H3
InChIKeyWSUNYXZGRAAUQR-UHFFFAOYSA-N
MW314.38 g/mol
LogP1.87
Rot. Bonds4

About methyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate

methyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate (PubChem CID 2820768) has the molecular formula C13H14O5S2 and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate
PubChem CID2820768
Molecular FormulaC13H14O5S2
Molecular Weight314.38 g/mol
Exact Mass314.03
IUPAC Namemethyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)c2ccc(C)cc2)CSC1
InChIInChI=1S/C13H14O5S2/c1-9-3-5-10(6-4-9)20(15,16)18-12-8-19-7-11(12)13(14)17-2/h3-6H,7-8H2,1-2H3
InChIKeyWSUNYXZGRAAUQR-UHFFFAOYSA-N
XLogP1.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate (CID 2820768) is methyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate is COC(=O)C1=C(OS(=O)(=O)c2ccc(C)cc2)CSC1.
What is the InChIKey of methyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate?
The InChIKey is WSUNYXZGRAAUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5S2/c1-9-3-5-10(6-4-9)20(15,16)18-12-8-19-7-11(12)13(14)17-2/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate?
methyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylphenyl)sulfonyloxy-2,5-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 2820768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).